[(3S)-3-[[(6-chloro-1H-indol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone

C22H20ClF4N3O2 — CID 141253333

About [(3S)-3-[[(6-chloro-1H-indol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone

[(3S)-3-[[(6-chloro-1H-indol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone (PubChem CID 141253333) has the molecular formula C22H20ClF4N3O2 and a molecular weight of 469.87 g/mol. Its IUPAC name is [(3S)-3-[[(6-chloro-1H-indol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone.

Molecular Properties

• Compound Name: [(3S)-3-[[(6-chloro-1H-indol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
• PubChem CID: 141253333
• Molecular Formula: C22H20ClF4N3O2
• Molecular Weight: 469.87 g/mol
• Exact Mass: 469.12
• IUPAC Name: [(3S)-3-[[(6-chloro-1H-indol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
• SMILES: O=C(c1ccccc1OC(F)(F)C(F)F)N1CC[C@@H](CNc2cc3ccc(Cl)cc3[nH]2)C1
• InChI: InChI=1S/C22H20ClF4N3O2/c23-15-6-5-14-9-19(29-17(14)10-15)28-11-13-7-8-30(12-13)20(31)16-3-1-2-4-18(16)32-22(26,27)21(24)25/h1-6,9-10,13,21,28-29H,7-8,11-12H2/t13-/m0/s1
• InChIKey: OPTQSSYKSWHDJM-ZDUSSCGKSA-N
• XLogP: 5.63
• TPSA: 57.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.87
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[(6-chloro-1H-indol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone?

The IUPAC name of [(3S)-3-[[(6-chloro-1H-indol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone (CID 141253333) is [(3S)-3-[[(6-chloro-1H-indol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone.

What is the SMILES notation for [(3S)-3-[[(6-chloro-1H-indol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone?

The canonical SMILES for [(3S)-3-[[(6-chloro-1H-indol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone is O=C(c1ccccc1OC(F)(F)C(F)F)N1CC[C@@H](CNc2cc3ccc(Cl)cc3[nH]2)C1.

What is the InChIKey of [(3S)-3-[[(6-chloro-1H-indol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone?

The InChIKey is OPTQSSYKSWHDJM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H20ClF4N3O2/c23-15-6-5-14-9-19(29-17(14)10-15)28-11-13-7-8-30(12-13)20(31)16-3-1-2-4-18(16)32-22(26,27)21(24)25/h1-6,9-10,13,21,28-29H,7-8,11-12H2/t13-/m0/s1.

What are the key properties of [(3S)-3-[[(6-chloro-1H-indol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone?

[(3S)-3-[[(6-chloro-1H-indol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone has a molecular weight of 469.87 g/mol, XLogP of 5.63, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[[(6-chloro-1H-indol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone is sourced from PubChem (CID 141253333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).